tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate

C17H24FNO3S — CID 70304501

IUPACtert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate
SMILESCSC(C[C@H](NC(=O)OC(C)(C)C)C(C)=O)c1ccccc1F
InChIInChI=1S/C17H24FNO3S/c1-11(20)14(19-16(21)22-17(2,3)4)10-15(23-5)12-8-6-7-9-13(12)18/h6-9,14-15H,10H2,1-5H3,(H,19,21)/t14-,15?/m0/s1
InChIKeyYAUNMVKZISAHOT-MLCCFXAWSA-N
MW341.45 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate

tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate (PubChem CID 70304501) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate
PubChem CID70304501
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Nametert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate
SMILESCSC(C[C@H](NC(=O)OC(C)(C)C)C(C)=O)c1ccccc1F
InChIInChI=1S/C17H24FNO3S/c1-11(20)14(19-16(21)22-17(2,3)4)10-15(23-5)12-8-6-7-9-13(12)18/h6-9,14-15H,10H2,1-5H3,(H,19,21)/t14-,15?/m0/s1
InChIKeyYAUNMVKZISAHOT-MLCCFXAWSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate (CID 70304501) is tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate is CSC(C[C@H](NC(=O)OC(C)(C)C)C(C)=O)c1ccccc1F.
What is the InChIKey of tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate?
The InChIKey is YAUNMVKZISAHOT-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-11(20)14(19-16(21)22-17(2,3)4)10-15(23-5)12-8-6-7-9-13(12)18/h6-9,14-15H,10H2,1-5H3,(H,19,21)/t14-,15?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate?
tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate is sourced from PubChem (CID 70304501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).